N-[(Z)-1-(5-bromo-2-fluorophenyl)-3-[3-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C32H22Br2FN3O4S — CID 99679625

About N-[(Z)-1-(5-bromo-2-fluorophenyl)-3-[3-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(5-bromo-2-fluorophenyl)-3-[3-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 99679625) has the molecular formula C32H22Br2FN3O4S and a molecular weight of 723.42 g/mol. Its IUPAC name is N-[(Z)-1-(5-bromo-2-fluorophenyl)-3-[3-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(5-bromo-2-fluorophenyl)-3-[3-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 99679625
• Molecular Formula: C32H22Br2FN3O4S
• Molecular Weight: 723.42 g/mol
• Exact Mass: 720.97
• IUPAC Name: N-[(Z)-1-(5-bromo-2-fluorophenyl)-3-[3-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)c1)/C(=C/c1cc(Br)ccc1F)NC(=O)c1ccccc1
• InChI: InChI=1S/C32H22Br2FN3O4S/c33-21-9-12-24(13-10-21)38-29(39)18-28(32(38)42)43-25-8-4-7-23(17-25)36-31(41)27(16-20-15-22(34)11-14-26(20)35)37-30(40)19-5-2-1-3-6-19/h1-17,28H,18H2,(H,36,41)(H,37,40)/b27-16-/t28-/m1/s1
• InChIKey: AOGTZUVOZHEHBH-PCLOCDPPSA-N
• XLogP: 7.18
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.42
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(5-bromo-2-fluorophenyl)-3-[3-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(5-bromo-2-fluorophenyl)-3-[3-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 99679625) is N-[(Z)-1-(5-bromo-2-fluorophenyl)-3-[3-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(5-bromo-2-fluorophenyl)-3-[3-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(5-bromo-2-fluorophenyl)-3-[3-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1cccc(S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)c1)/C(=C/c1cc(Br)ccc1F)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-1-(5-bromo-2-fluorophenyl)-3-[3-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is AOGTZUVOZHEHBH-PCLOCDPPSA-N. The full InChI is InChI=1S/C32H22Br2FN3O4S/c33-21-9-12-24(13-10-21)38-29(39)18-28(32(38)42)43-25-8-4-7-23(17-25)36-31(41)27(16-20-15-22(34)11-14-26(20)35)37-30(40)19-5-2-1-3-6-19/h1-17,28H,18H2,(H,36,41)(H,37,40)/b27-16-/t28-/m1/s1.

What are the key properties of N-[(Z)-1-(5-bromo-2-fluorophenyl)-3-[3-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(5-bromo-2-fluorophenyl)-3-[3-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 723.42 g/mol, XLogP of 7.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(5-bromo-2-fluorophenyl)-3-[3-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 99679625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).